8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

C11H6F3N5O3 — CID 11324434

IUPAC8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESNc1cc2c(cc1C(F)(F)F)[nH]c(=O)c1nc(C(=O)O)nn12
InChIInChI=1S/C11H6F3N5O3/c12-11(13,14)3-1-5-6(2-4(3)15)19-8(9(20)16-5)17-7(18-19)10(21)22/h1-2H,15H2,(H,16,20)(H,21,22)
InChIKeyLYZRMXBVODZJIP-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.87
Rot. Bonds1

About 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid

8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (PubChem CID 11324434) has the molecular formula C11H6F3N5O3 and a molecular weight of 313.20 g/mol. Its IUPAC name is 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
PubChem CID11324434
Molecular FormulaC11H6F3N5O3
Molecular Weight313.20 g/mol
Exact Mass313.04
IUPAC Name8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
SMILESNc1cc2c(cc1C(F)(F)F)[nH]c(=O)c1nc(C(=O)O)nn12
InChIInChI=1S/C11H6F3N5O3/c12-11(13,14)3-1-5-6(2-4(3)15)19-8(9(20)16-5)17-7(18-19)10(21)22/h1-2H,15H2,(H,16,20)(H,21,22)
InChIKeyLYZRMXBVODZJIP-UHFFFAOYSA-N
XLogP0.87
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10685457
ethyl 4-oxo-8-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11269391
4-Oxo-8-[1,2,4]triazol-4-yl-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11303037
4-Oxo-8-pyrrol-1-yl-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11451327
Ethyl 8-methyl-4-oxo-4,5-dihydro-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11514585
8-Imidazol-1-yl-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11740016
[1,2,4]Triazolo[1,5-a]quinoxaline-2-carboxylic acid, 4,5-dihydro-4-oxo-
CID 10263231
4-Oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 10639794
8-Amino-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11348404
8-Nitro-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11394627
8-Nitro-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11473358
8-(3-Formyl-2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 11351384

Frequently Asked Questions

What is the IUPAC name of 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid (CID 11324434) is 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is Nc1cc2c(cc1C(F)(F)F)[nH]c(=O)c1nc(C(=O)O)nn12.
What is the InChIKey of 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
The InChIKey is LYZRMXBVODZJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N5O3/c12-11(13,14)3-1-5-6(2-4(3)15)19-8(9(20)16-5)17-7(18-19)10(21)22/h1-2H,15H2,(H,16,20)(H,21,22).
What are the key properties of 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid?
8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid has a molecular weight of 313.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 11324434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).